(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H25NO5 — CID 108581791

About (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108581791) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108581791
• Molecular Formula: C28H25NO5
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.17
• IUPAC Name: (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccc(O)cc2)c1
• InChI: InChI=1S/C28H25NO5/c1-34-23-8-4-7-21(16-23)29-25(18-11-13-22(30)14-12-18)24(27(32)28(29)33)26(31)20-10-9-17-5-2-3-6-19(17)15-20/h4,7-16,25,30-31H,2-3,5-6H2,1H3/b26-24-
• InChIKey: PWUHYWZDMMFLOR-LCUIJRPUSA-N
• XLogP: 4.91
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108581791) is (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccc(O)cc2)c1.

What is the InChIKey of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PWUHYWZDMMFLOR-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25NO5/c1-34-23-8-4-7-21(16-23)29-25(18-11-13-22(30)14-12-18)24(27(32)28(29)33)26(31)20-10-9-17-5-2-3-6-19(17)15-20/h4,7-16,25,30-31H,2-3,5-6H2,1H3/b26-24-.

What are the key properties of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).